2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-[[(3S)-2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-1-yl]benzamide

C33H32N6O3S — CID 172760593

About 2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-[[(3S)-2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-1-yl]benzamide

2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-[[(3S)-2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-1-yl]benzamide (PubChem CID 172760593) has the molecular formula C33H32N6O3S and a molecular weight of 592.73 g/mol. Its IUPAC name is 2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-[[(3S)-2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: 2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-[[(3S)-2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-1-yl]benzamide
• PubChem CID: 172760593
• Molecular Formula: C33H32N6O3S
• Molecular Weight: 592.73 g/mol
• Exact Mass: 592.23
• IUPAC Name: 2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-[[(3S)-2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-1-yl]benzamide
• SMILES: NC(=O)c1ccc(N2CCN(C[C@@H]3Cc4ccccc4CN3C(=O)c3ccsc3)CC2)cc1Oc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C33H32N6O3S/c34-31(40)29-6-5-26(17-30(29)42-28-16-23-7-9-35-32(23)36-18-28)38-12-10-37(11-13-38)20-27-15-22-3-1-2-4-24(22)19-39(27)33(41)25-8-14-43-21-25/h1-9,14,16-18,21,27H,10-13,15,19-20H2,(H2,34,40)(H,35,36)/t27-/m0/s1
• InChIKey: LQAKFNUIPLIJCN-MHZLTWQESA-N
• XLogP: 4.90
• TPSA: 107.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.73
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-[[(3S)-2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-1-yl]benzamide?

The IUPAC name of 2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-[[(3S)-2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-1-yl]benzamide (CID 172760593) is 2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-[[(3S)-2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-1-yl]benzamide.

What is the SMILES notation for 2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-[[(3S)-2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-1-yl]benzamide?

The canonical SMILES for 2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-[[(3S)-2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-1-yl]benzamide is NC(=O)c1ccc(N2CCN(C[C@@H]3Cc4ccccc4CN3C(=O)c3ccsc3)CC2)cc1Oc1cnc2[nH]ccc2c1.

What is the InChIKey of 2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-[[(3S)-2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-1-yl]benzamide?

The InChIKey is LQAKFNUIPLIJCN-MHZLTWQESA-N. The full InChI is InChI=1S/C33H32N6O3S/c34-31(40)29-6-5-26(17-30(29)42-28-16-23-7-9-35-32(23)36-18-28)38-12-10-37(11-13-38)20-27-15-22-3-1-2-4-24(22)19-39(27)33(41)25-8-14-43-21-25/h1-9,14,16-18,21,27H,10-13,15,19-20H2,(H2,34,40)(H,35,36)/t27-/m0/s1.

What are the key properties of 2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-[[(3S)-2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-1-yl]benzamide?

2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-[[(3S)-2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-1-yl]benzamide has a molecular weight of 592.73 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-[[(3S)-2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 172760593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).